Crystallography Open Database

Information card for entry 4086018

Preview

Coordinates	4086018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H93 O Si4 Ti2
Calculated formula	C53 H93 O Si4 Ti2
Title of publication	The Reductive Activation of CO2 Across a Ti=Ti Double Bond: Synthetic, Structural, and Mechanistic Studies.
Authors of publication	Kilpatrick, Alexander F. R.; Green, Jennifer C.; Cloke, F Geoffrey N
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4816 - 4829
a	23.4629 ± 0.0016 Å
b	11.6983 ± 0.0008 Å
c	39.655 ± 0.003 Å
α	90°
β	92.283 ± 0.002°
γ	90°
Cell volume	10875.7 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170826 (current)	2015-12-06	cif/ Updating files of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 Original log message: Adding full bibliography for 4086017--4086022.cif.	4086018.cif
170101	2015-11-06	cif/ Updating files of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 Original log message: Adding full bibliography for 4086017--4086022.cif.	4086018.cif
140038	2015-07-05	cif/ Adding structures of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 via cif-deposit CGI script.	4086018.cif